Task 38695537

Name test_612-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND5283_0
Workunit 31636236
Created 31 Oct 2026, 12:02:49 UTC
Sent 31 Oct 2026, 12:02:54 UTC
Report deadline 5 Nov 2026, 12:02:54 UTC
Received 31 Oct 2026, 22:15:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652859
Run time 1 hours 15 min 5 sec
CPU time 56 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,386.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 776.49 MB
Peak swap size 12.95 GB
Peak disk usage 3.47 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:03:46 (4736): wrapper (7.9.26016): starting
22:03:46 (4736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
22:03:47 (4736): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:03:48 (4736): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
23:15:08 (4736): C:/Windows/system32/cmd.exe exited; CPU time 3363.062500
23:15:08 (4736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 91873219 bytes.
Dumping objects ->
{3835444} normal block at 0x0000029E35614B10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835433} normal block at 0x0000029E35614AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x0000029E33934880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835411} normal block at 0x0000029E33934810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835400} normal block at 0x0000029E339347A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835369} normal block at 0x0000029E355B7580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835356} normal block at 0x0000029E3392D320, 8 bytes long.
 Data: <  &#209;3&#158;   > 00 00 D1 33 9E 02 00 00 
{3833965} normal block at 0x0000029E3392D9B0, 8 bytes long.
 Data: < &#229;&#160;3&#158;   > 10 E5 A0 33 9E 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000029E339315A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000029E33925EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000029E33935B60, 16 bytes long.
 Data: < i&#147;3&#158;           > 98 69 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029E33936330, 16 bytes long.
 Data: <pi&#147;3&#158;           > 70 69 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029E3392F390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000029E33935840, 16 bytes long.
 Data: <Hi&#147;3&#158;           > 48 69 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029E33935A20, 16 bytes long.
 Data: < i&#147;3&#158;           > 20 69 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029E339362E0, 16 bytes long.
 Data: <&#248;h&#147;3&#158;           > F8 68 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029E33935DE0, 16 bytes long.
 Data: <&#208;h&#147;3&#158;           > D0 68 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029E33934B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000029E339361F0, 16 bytes long.
 Data: < S&#147;3&#158;           > 98 53 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029E3392F330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000029E33936510, 16 bytes long.
 Data: <pS&#147;3&#158;           > 70 53 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029E33935890, 16 bytes long.
 Data: <HS&#147;3&#158;           > 48 53 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029E33935D90, 16 bytes long.
 Data: < S&#147;3&#158;           > 20 53 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029E339361A0, 16 bytes long.
 Data: <&#248;R&#147;3&#158;           > F8 52 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029E33935930, 16 bytes long.
 Data: <&#208;R&#147;3&#158;           > D0 52 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029E33935BB0, 16 bytes long.
 Data: <&#168;R&#147;3&#158;           > A8 52 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029E3392F5D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000029E33935700, 16 bytes long.
 Data: < R&#147;3&#158;           > 80 52 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029E33935280, 320 bytes long.
 Data: < W&#147;3&#158;   &#208;&#245;&#146;3&#158;   > 00 57 93 33 9E 02 00 00 D0 F5 92 33 9E 02 00 00 
{278} normal block at 0x0000029E33936240, 16 bytes long.
 Data: <&#176;h&#147;3&#158;           > B0 68 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029E339365B0, 16 bytes long.
 Data: < h&#147;3&#158;           > 88 68 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029E3392EFD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000029E33936420, 16 bytes long.
 Data: <`h&#147;3&#158;           > 60 68 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029E3392EF70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000029E339360B0, 16 bytes long.
 Data: <&#168;g&#147;3&#158;           > A8 67 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029E339359D0, 16 bytes long.
 Data: < g&#147;3&#158;           > 80 67 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029E33935CA0, 16 bytes long.
 Data: <Xg&#147;3&#158;           > 58 67 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029E33936060, 16 bytes long.
 Data: <0g&#147;3&#158;           > 30 67 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029E339356B0, 16 bytes long.
 Data: < g&#147;3&#158;           > 08 67 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029E33936600, 16 bytes long.
 Data: <&#224;f&#147;3&#158;           > E0 66 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029E33936380, 16 bytes long.
 Data: <@J&#147;3&#158;           > 40 4A 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029E33934A40, 40 bytes long.
 Data: < c&#147;3&#158;    u[5&#158;   > 80 63 93 33 9E 02 00 00 80 75 5B 35 9E 02 00 00 
{264} normal block at 0x0000029E33936100, 16 bytes long.
 Data: <&#192;f&#147;3&#158;           > C0 66 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029E33935D40, 16 bytes long.
 Data: < f&#147;3&#158;           > 98 66 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029E3392ECD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000029E33936150, 16 bytes long.
 Data: <pf&#147;3&#158;           > 70 66 93 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029E33936670, 992 bytes long.
 Data: <Pa&#147;3&#158;   &#208;&#236;&#146;3&#158;   > 50 61 93 33 9E 02 00 00 D0 EC 92 33 9E 02 00 00 
{96} normal block at 0x0000029E3392F030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000029E3392D370, 16 bytes long.
 Data: <&#224;&#234;&#145;3&#158;           > E0 EA 91 33 9E 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000029E3391EAE0, 40 bytes long.
 Data: <p&#211;&#146;3&#158;   0&#240;&#146;3&#158;   > 70 D3 92 33 9E 02 00 00 30 F0 92 33 9E 02 00 00 
{73} normal block at 0x0000029E3392D230, 16 bytes long.
 Data: < &#234;&#238;&#156;&#247;           > 80 EA EE 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029E3392DFA0, 16 bytes long.
 Data: <@&#233;&#238;&#156;&#247;           > 40 E9 EE 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029E3392DA50, 16 bytes long.
 Data: <&#248;W&#235;&#156;&#247;           > F8 57 EB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029E3392DFF0, 16 bytes long.
 Data: <&#216;W&#235;&#156;&#247;           > D8 57 EB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029E3392DD20, 16 bytes long.
 Data: <P &#235;&#156;&#247;           > 50 04 EB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029E3392D500, 16 bytes long.
 Data: <0 &#235;&#156;&#247;           > 30 04 EB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029E3392DC80, 16 bytes long.
 Data: <&#224; &#235;&#156;&#247;           > E0 02 EB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029E3392DF00, 16 bytes long.
 Data: <  &#235;&#156;&#247;           > 10 04 EB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029E3392DDC0, 16 bytes long.
 Data: <p &#235;&#156;&#247;           > 70 04 EB 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029E3392DCD0, 16 bytes long.
 Data: < &#192;&#233;&#156;&#247;           > 18 C0 E9 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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